10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline

C36H42Br2N2O2 — CID 102490561

IUPAC10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline
SMILESCCCCCCCCOc1c(OCCCCCCCC)c(Br)c2nc3c4ccccc4c4ccccc4c3nc2c1Br
InChIInChI=1S/C36H42Br2N2O2/c1-3-5-7-9-11-17-23-41-35-29(37)33-34(30(38)36(35)42-24-18-12-10-8-6-4-2)40-32-28-22-16-14-20-26(28)25-19-13-15-21-27(25)31(32)39-33/h13-16,19-22H,3-12,17-18,23-24H2,1-2H3
InChIKeyRXXHKGPZZDTNQW-UHFFFAOYSA-N
MW694.55 g/mol
LogP12.09
Rot. Bonds16

About 10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline

10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline (PubChem CID 102490561) has the molecular formula C36H42Br2N2O2 and a molecular weight of 694.55 g/mol. Its IUPAC name is 10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline.

Molecular Properties

Compound Name10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline
PubChem CID102490561
Molecular FormulaC36H42Br2N2O2
Molecular Weight694.55 g/mol
Exact Mass692.16
IUPAC Name10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline
SMILESCCCCCCCCOc1c(OCCCCCCCC)c(Br)c2nc3c4ccccc4c4ccccc4c3nc2c1Br
InChIInChI=1S/C36H42Br2N2O2/c1-3-5-7-9-11-17-23-41-35-29(37)33-34(30(38)36(35)42-24-18-12-10-8-6-4-2)40-32-28-22-16-14-20-26(28)25-19-13-15-21-27(25)31(32)39-33/h13-16,19-22H,3-12,17-18,23-24H2,1-2H3
InChIKeyRXXHKGPZZDTNQW-UHFFFAOYSA-N
XLogP12.09
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.55
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole
CID 102475929
9,10-dioctoxyanthracene
CID 21304201
1-bromo-2-nonoxynaphthalene
CID 63529773
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
1,3-dibromo-2-hexoxybenzene
CID 101293505
1,2,3,4-tetrapentoxytriphenylene
CID 172779931
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
1,4-diheptoxy-2,3-dimethylnaphthalene
CID 153323338
1,4-didodecoxynaphthalene
CID 21304164
4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole
CID 90241838
5-bromo-6,7-didecoxy-2,3-dimethylquinoxaline
CID 151384838
2,3-dimethyl-9,10-di(nonoxy)anthracene
CID 175900449

Frequently Asked Questions

What is the IUPAC name of 10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline?
The IUPAC name of 10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline (CID 102490561) is 10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline.
What is the SMILES notation for 10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline?
The canonical SMILES for 10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline is CCCCCCCCOc1c(OCCCCCCCC)c(Br)c2nc3c4ccccc4c4ccccc4c3nc2c1Br.
What is the InChIKey of 10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline?
The InChIKey is RXXHKGPZZDTNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42Br2N2O2/c1-3-5-7-9-11-17-23-41-35-29(37)33-34(30(38)36(35)42-24-18-12-10-8-6-4-2)40-32-28-22-16-14-20-26(28)25-19-13-15-21-27(25)31(32)39-33/h13-16,19-22H,3-12,17-18,23-24H2,1-2H3.
What are the key properties of 10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline?
10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline has a molecular weight of 694.55 g/mol, XLogP of 12.09, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline is sourced from PubChem (CID 102490561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).